ACCESSION: MSBNK-RIKEN-PR308387
RECORD_TITLE: Licoricesaponin H2; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Licoricesaponin H2
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₆₂O₁₆
CH$EXACT_MASS: 822.942
CH$SMILES: CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)
CH$LINK: INCHIKEY LPLVUJXQOOQHMX-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.035967
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 821.39650944783

PK$SPLASH: splash10-0ikc-2902000000-b2ef2d37a756feb66803
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
  57.03328 11.0 11
  58.70668 6.0 6
  59.01342 48.0 48
  71.01356 114.0 114
  72.99342 108.0 108
  73.02764 19.0 19
  73.03255 12.0 12
  75.0076 76.0 76
  75.03589 6.0 6
  85.0295 168.0 168
  86.02784 13.0 13
  86.03629 9.0 9
  87.00005 8.0 8
  87.00787 54.0 54
  89.02049 35.0 35
  89.02486 55.0 55
  91.01009 6.0 6
  95.01315 43.0 43
  99.00814 108.0 108
  100.00811 13.0 13
  101.02406 57.0 57
  101.03304 7.0 7
  103.00349 168.0 168
  112.01611 10.0 10
  113.02382 1000.0 999
  114.02667 60.0 60
  115.00437 48.0 48
  115.0313 10.0 10
  116.01288 6.0 6
  117.01919 103.0 103
  119.03175 10.0 10
  129.01845 48.0 48
  131.03377 151.0 151
  132.03798 8.0 8
  133.01405 27.0 27
  133.04391 7.0 7
  138.02808 5.0 5
  143.03592 11.0 11
  151.03838 8.0 8
  157.00659 25.0 25
  157.01682 86.0 86
  159.03218 6.0 6
  163.01573 8.0 8
  163.02481 15.0 15
  173.0461 7.0 7
  174.9174 7.0 7
  175.02646 280.0 280
  175.83751 7.0 7
  176.02638 19.0 19
  178.87213 5.0 5
  184.01347 5.0 5
  193.00722 5.0 5
  193.03491 655.0 654
  194.04095 47.0 47
  195.04221 12.0 12
  211.73024 5.0 5
  213.04399 8.0 8
  235.03816 28.0 28
  235.0477 32.0 32
  235.05507 10.0 10
  252.76205 6.0 6
  259.04889 9.0 9
  261.06055 12.0 12
  262.05893 8.0 8
  262.17459 6.0 6
  263.03934 10.0 10
  289.05682 89.0 89
  290.90933 7.0 7
  291.03766 19.0 19
  293.04819 5.0 5
  302.22809 6.0 6
  308.07397 5.0 5
  320.49509 7.0 7
  333.0361 7.0 7
  333.05246 8.0 8
  334.04312 8.0 8
  351.05707 639.0 638
  352.05231 20.0 20
  352.06516 70.0 70
  353.05643 19.0 19
  355.26157 8.0 8
  425.32779 7.0 7
  425.34433 32.0 32
  425.36206 13.0 13
  428.44312 6.0 6
  469.33163 13.0 13
  470.34982 10.0 10
  493.36765 13.0 13
  508.37408 5.0 5
  539.33264 7.0 7
  539.36566 24.0 24
  539.4325 6.0 6
  540.38354 27.0 27
  541.37238 5.0 5
  552.3667 9.0 9
  569.35315 7.0 7
  583.36633 44.0 44
  583.39148 18.0 18
  584.3855 5.0 5
  627.34363 9.0 9
  627.36401 10.0 10
  627.38348 6.0 6
  628.36786 18.0 18
  629.33978 6.0 6
  633.57684 5.0 5
  645.35522 25.0 25
  645.38409 11.0 11
  646.35486 6.0 6
  681.42444 6.0 6
  699.43182 8.0 8
  759.37708 8.0 8
  759.42352 5.0 5
  821.36505 9.0 9
  821.40289 61.0 61
  821.4436 9.0 9
//